(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide

C38H57NO4 — CID 10952089

IUPAC(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
SMILESCOc1cc(CNC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)ccc1O
InChIInChI=1S/C38H57NO4/c1-23-13-18-38(33(42)39-22-25-9-11-27(40)28(21-25)43-8)20-19-36(6)26(32(38)24(23)2)10-12-30-35(5)16-15-31(41)34(3,4)29(35)14-17-37(30,36)7/h9-11,21,23-24,29-32,40-41H,12-20,22H2,1-8H3,(H,39,42)/t23-,24+,29+,30-,31+,32+,35+,36-,37-,38+/m1/s1
InChIKeyIQYYVVNVFYOUED-DUGVUEAASA-N
MW591.88 g/mol
LogP8.04
Rot. Bonds4

About (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (PubChem CID 10952089) has the molecular formula C38H57NO4 and a molecular weight of 591.88 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide.

Molecular Properties

Compound Name(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
PubChem CID10952089
Molecular FormulaC38H57NO4
Molecular Weight591.88 g/mol
Exact Mass591.43
IUPAC Name(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
SMILESCOc1cc(CNC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)ccc1O
InChIInChI=1S/C38H57NO4/c1-23-13-18-38(33(42)39-22-25-9-11-27(40)28(21-25)43-8)20-19-36(6)26(32(38)24(23)2)10-12-30-35(5)16-15-31(41)34(3,4)29(35)14-17-37(30,36)7/h9-11,21,23-24,29-32,40-41H,12-20,22H2,1-8H3,(H,39,42)/t23-,24+,29+,30-,31+,32+,35+,36-,37-,38+/m1/s1
InChIKeyIQYYVVNVFYOUED-DUGVUEAASA-N
XLogP8.04
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.88
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (CID 10952089) is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide.
What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide is COc1cc(CNC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)ccc1O.
What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
The InChIKey is IQYYVVNVFYOUED-DUGVUEAASA-N. The full InChI is InChI=1S/C38H57NO4/c1-23-13-18-38(33(42)39-22-25-9-11-27(40)28(21-25)43-8)20-19-36(6)26(32(38)24(23)2)10-12-30-35(5)16-15-31(41)34(3,4)29(35)14-17-37(30,36)7/h9-11,21,23-24,29-32,40-41H,12-20,22H2,1-8H3,(H,39,42)/t23-,24+,29+,30-,31+,32+,35+,36-,37-,38+/m1/s1.
What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide has a molecular weight of 591.88 g/mol, XLogP of 8.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 10952089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).